methyl (1S,4S,6R)-4-bromo-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate

C13H13BrO6 — CID 134918973

IUPACmethyl (1S,4S,6R)-4-bromo-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCOC(=O)/C=C/C1=C[C@@]2(Br)C[C@@H](C(=O)OC)[C@@H]1OC2=O
InChIInChI=1S/C13H13BrO6/c1-18-9(15)4-3-7-5-13(14)6-8(11(16)19-2)10(7)20-12(13)17/h3-5,8,10H,6H2,1-2H3/b4-3+/t8-,10-,13-/m1/s1
InChIKeyXKSRIDIMUYFVPL-FCPCFHOHSA-N
MW345.15 g/mol
LogP0.89
Rot. Bonds3

About methyl (1S,4S,6R)-4-bromo-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate

methyl (1S,4S,6R)-4-bromo-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate (PubChem CID 134918973) has the molecular formula C13H13BrO6 and a molecular weight of 345.15 g/mol. Its IUPAC name is methyl (1S,4S,6R)-4-bromo-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,6R)-4-bromo-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
PubChem CID134918973
Molecular FormulaC13H13BrO6
Molecular Weight345.15 g/mol
Exact Mass343.99
IUPAC Namemethyl (1S,4S,6R)-4-bromo-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
SMILESCOC(=O)/C=C/C1=C[C@@]2(Br)C[C@@H](C(=O)OC)[C@@H]1OC2=O
InChIInChI=1S/C13H13BrO6/c1-18-9(15)4-3-7-5-13(14)6-8(11(16)19-2)10(7)20-12(13)17/h3-5,8,10H,6H2,1-2H3/b4-3+/t8-,10-,13-/m1/s1
InChIKeyXKSRIDIMUYFVPL-FCPCFHOHSA-N
XLogP0.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (1S,4S,6R)-4-bromo-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,6R)-4-bromo-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The IUPAC name of methyl (1S,4S,6R)-4-bromo-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate (CID 134918973) is methyl (1S,4S,6R)-4-bromo-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate.
What is the SMILES notation for methyl (1S,4S,6R)-4-bromo-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The canonical SMILES for methyl (1S,4S,6R)-4-bromo-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate is COC(=O)/C=C/C1=C[C@@]2(Br)C[C@@H](C(=O)OC)[C@@H]1OC2=O.
What is the InChIKey of methyl (1S,4S,6R)-4-bromo-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
The InChIKey is XKSRIDIMUYFVPL-FCPCFHOHSA-N. The full InChI is InChI=1S/C13H13BrO6/c1-18-9(15)4-3-7-5-13(14)6-8(11(16)19-2)10(7)20-12(13)17/h3-5,8,10H,6H2,1-2H3/b4-3+/t8-,10-,13-/m1/s1.
What are the key properties of methyl (1S,4S,6R)-4-bromo-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate?
methyl (1S,4S,6R)-4-bromo-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate has a molecular weight of 345.15 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,6R)-4-bromo-7-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate is sourced from PubChem (CID 134918973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).